GENERAL INFO

Title: TS334
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34999
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H7N
Calculation type: Geometry optimization TS
Method(s): RM062X RCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -363.585239335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3795 0.3959 1.1136 1.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6041 -50.4007 -59.4393 1.6469 2.5275 -1.8407

JOB |

Energies

Energy Value Units
SCF Done: -363.585239335 Eh
Zero-point correction 0.121544 Eh
Thermal correction to Energy 0.128416 Eh
Thermal correction to Enthalpy 0.129360 Eh
Thermal correction to Gibbs Free Energy 0.090631 Eh
Sum of electronic and zero-point Energies -363.463695 Eh
Sum of electronic and thermal Energies -363.456823 Eh
Sum of electronic and thermal Enthalpies -363.455879 Eh
Sum of electronic and thermal Free Energies -363.494608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3795 0.3959 1.1136 1.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6041 -50.4007 -59.4393 1.6469 2.5275 -1.8407

JOB |

Energies

Energy Value Units
SCF Done: -361.376474648 Eh

alpha-alpha T2 = 0.7256733364e-01 E2 = -0.1926815489e+00
alpha-beta T2 = 0.3795694426e+00 E2 = -0.1113781154e+01
beta-beta T2 = 0.7256733364e-01 E2 = -0.1926815489e+00
ANorm 0.1234789095e+01
E2 -0.1499144252e+01
EUMP2 -0.36287561889968e+03
Energy Value Units
HF -361.3764746 Eh
MP2 -362.8756189 Eh
MP3 -362.8908351 Eh
MP4D -362.9296436 Eh
MP4DQ -362.8757275 Eh
MP4SDQ -362.8913342 Eh
CCSD -362.8903829 Eh
CCSD(T) -362.981249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3889 0.0843 0.9309 1.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7657 -51.1520 -60.2192 0.9153 2.1458 -1.7104

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